2-amino-8-bromo-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 102324
• Molecular Formular: C5H4BrN5O
• Molecular Mass: 230.02216
• Monoisotopic Mass: 228.95992177
• SMILES: Nc1nc2c(nc(Br)[nH]2)c(=O)[nH]1
• Canonical SMILES: Brc1[nH]c2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C5H4BrN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)
• InChIKey: CRYCZDRIXVHNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-bromo-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-8-bromo-1,9-dihydropurin-6-one
• Synonyms: 2-Amino-8-bromo-6-hydroxypurine; 8-BROMOGUANINE; 2-amino-8-bromo-1H-purin-6(9H)-one

Database IDs

• CAS Number: 3066-84-0
• EC Number: 221-320-9
• PubChem SID: 162088396
• PubChem CID: 76473

CALCULATED PROPERTIES

• Acid pKa: 7.2381854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0891588
• LogD (pH = 7.4): -0.40072852
• Log P: -0.08219994
• Molar Refractivity: 45.6496 cm^3
• Polarizability: 16.295677 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02101133

Crystalline